phenyl N-(4-cyanophenyl)carbamate

• ChemBase ID: 258420
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: C(=O)(Nc1ccc(C#N)cc1)Oc1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)Oc1ccccc1
• InChI: InChI=1S/C14H10N2O2/c15-10-11-6-8-12(9-7-11)16-14(17)18-13-4-2-1-3-5-13/h1-9H,(H,16,17)
• InChIKey: BXXVRXJSDVTMJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(4-cyanophenyl)carbamate
• IUPAC Traditional name: phenyl N-(4-cyanophenyl)carbamate
• Synonyms: phenyl N-(4-cyanophenyl)carbamate

Database IDs

• MDL Number: MFCD01937673
• PubChem SID: 164314330
• PubChem CID: 117019

CALCULATED PROPERTIES

• Acid pKa: 12.7365885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.344302
• LogD (pH = 7.4): 3.3443
• Log P: 3.344302
• Molar Refractivity: 68.0438 cm^3
• Polarizability: 25.456486 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.191

Product Information

• Purity: 95%